2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C48H34F3NO7 — CID 5085279

About 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5085279) has the molecular formula C48H34F3NO7 and a molecular weight of 793.79 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5085279
• Molecular Formula: C48H34F3NO7
• Molecular Weight: 793.79 g/mol
• Exact Mass: 793.23
• IUPAC Name: 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C(c1ccccc1)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4cc(OC(F)(F)F)ccc4O)C3C2=O)cc1
• InChI: InChI=1S/C48H34F3NO7/c49-48(50,51)59-32-20-23-39(53)37(24-32)42-33-21-22-34-41(46(58)52(45(34)57)31-18-16-29(17-19-31)43(55)28-12-6-2-7-13-28)36(33)25-38-44(56)35(27-10-4-1-5-11-27)26-40(54)47(38,42)30-14-8-3-9-15-30/h1-21,23-24,26,34,36,38,41-42,53H,22,25H2
• InChIKey: FDCJIJISGKFHKQ-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.79
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5085279) is 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C(c1ccccc1)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4cc(OC(F)(F)F)ccc4O)C3C2=O)cc1.

What is the InChIKey of 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is FDCJIJISGKFHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34F3NO7/c49-48(50,51)59-32-20-23-39(53)37(24-32)42-33-21-22-34-41(46(58)52(45(34)57)31-18-16-29(17-19-31)43(55)28-12-6-2-7-13-28)36(33)25-38-44(56)35(27-10-4-1-5-11-27)26-40(54)47(38,42)30-14-8-3-9-15-30/h1-21,23-24,26,34,36,38,41-42,53H,22,25H2.

What are the key properties of 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 793.79 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5085279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).